Spin-Polarized Band Sturcture for Organic Molecular Crystals

Abstract

We carry out full-potential LAPW (FLAPW) band calculations for ferromagnetic states of the hypothetical square lattices of H₂NO chains by assuming two kinds of stacking of H₂NO molecules: (A) face-to-face stacking and (B) anti-phase alternating stacking. In the case (A), the ferromagnetic state has not been obtained as a stable state. In the case (B), on the other hand, the metallic ferromagnetic state has been obtained certainly as a stable state. For the intra-chain molecular distance λ=2.25 Å, the obtained spin moment is m_s = 0.45 μ_B/molecule.